2-(2-bromo-5-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

C13H9BrFNOS — CID 107923868

IUPAC2-(2-bromo-5-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(-c3cc(F)ccc3Br)sc21
InChIInChI=1S/C13H9BrFNOS/c14-9-5-4-7(15)6-8(9)13-16-10-2-1-3-11(17)12(10)18-13/h4-6H,1-3H2
InChIKeyZEXQCLXMUHSYIW-UHFFFAOYSA-N
MW326.19 g/mol
LogP4.23
Rot. Bonds1

About 2-(2-bromo-5-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

2-(2-bromo-5-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 107923868) has the molecular formula C13H9BrFNOS and a molecular weight of 326.19 g/mol. Its IUPAC name is 2-(2-bromo-5-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-(2-bromo-5-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID107923868
Molecular FormulaC13H9BrFNOS
Molecular Weight326.19 g/mol
Exact Mass324.96
IUPAC Name2-(2-bromo-5-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(-c3cc(F)ccc3Br)sc21
InChIInChI=1S/C13H9BrFNOS/c14-9-5-4-7(15)6-8(9)13-16-10-2-1-3-11(17)12(10)18-13/h4-6H,1-3H2
InChIKeyZEXQCLXMUHSYIW-UHFFFAOYSA-N
XLogP4.23
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromothiophen-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62079136
2-(2,6-difluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62079484
2-(2-bromo-5-fluorophenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
CID 107923929
2-(3,5-dimethylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62078251
2-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62079667
2-(2-chloro-6-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62501584
2-(2-bromo-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
CID 107281350
2-(4-tert-butylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62078591
2-(2,4-difluorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 62794949
2-pyrimidin-4-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 63986631
2-(2-methylpyrimidin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 115528147
2-[2-(bromomethyl)-4-fluorophenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 118326615

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-(2-bromo-5-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 107923868) is 2-(2-bromo-5-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-(2-bromo-5-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-(2-bromo-5-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is O=C1CCCc2nc(-c3cc(F)ccc3Br)sc21.
What is the InChIKey of 2-(2-bromo-5-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is ZEXQCLXMUHSYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFNOS/c14-9-5-4-7(15)6-8(9)13-16-10-2-1-3-11(17)12(10)18-13/h4-6H,1-3H2.
What are the key properties of 2-(2-bromo-5-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-(2-bromo-5-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 326.19 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 107923868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).